6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-dichloroprop-2-enyl)-3-methyl-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one

C16H22Cl2N6O — CID 143491685

IUPAC6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-dichloroprop-2-enyl)-3-methyl-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one
SMILESCNc1c(N2CCC[C@H](N)C2)n(CC=C(Cl)Cl)c2c(=O)n(C)cnc12
InChIInChI=1S/C16H22Cl2N6O/c1-20-13-12-14(16(25)22(2)9-21-12)24(7-5-11(17)18)15(13)23-6-3-4-10(19)8-23/h5,9-10,20H,3-4,6-8,19H2,1-2H3/t10-/m0/s1
InChIKeyHDLJHCRUWKTWDP-JTQLQIEISA-N
MW385.30 g/mol
LogP2.02
Rot. Bonds4

About 6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-dichloroprop-2-enyl)-3-methyl-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one

6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-dichloroprop-2-enyl)-3-methyl-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one (PubChem CID 143491685) has the molecular formula C16H22Cl2N6O and a molecular weight of 385.30 g/mol. Its IUPAC name is 6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-dichloroprop-2-enyl)-3-methyl-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one.

Molecular Properties

Compound Name6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-dichloroprop-2-enyl)-3-methyl-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one
PubChem CID143491685
Molecular FormulaC16H22Cl2N6O
Molecular Weight385.30 g/mol
Exact Mass384.12
IUPAC Name6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-dichloroprop-2-enyl)-3-methyl-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one
SMILESCNc1c(N2CCC[C@H](N)C2)n(CC=C(Cl)Cl)c2c(=O)n(C)cnc12
InChIInChI=1S/C16H22Cl2N6O/c1-20-13-12-14(16(25)22(2)9-21-12)24(7-5-11(17)18)15(13)23-6-3-4-10(19)8-23/h5,9-10,20H,3-4,6-8,19H2,1-2H3/t10-/m0/s1
InChIKeyHDLJHCRUWKTWDP-JTQLQIEISA-N
XLogP2.02
TPSA81.11 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500385.30
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Analyze 6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-dichloroprop-2-enyl)-3-methyl-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one with MolForge

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Related Compounds

6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-3-(2-ethoxyethyl)-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one
CID 143491531
6-[(3S)-3-aminopiperidin-1-yl]-5-(4-chlorophenyl)-3-methyl-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 23633774
7-acetyl-6-(3-aminopiperidin-1-yl)-5-(3-methylbut-2-enyl)-3H-pyrrolo[3,2-d]pyrimidin-4-one
CID 143491436
7-amino-6-[(3S)-3-aminopiperidin-1-yl]-1,3-dimethyl-5-(3-methylbut-2-enyl)pyrrolo[3,2-d]pyrimidine-2,4-dione
CID 70313890
7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-(quinazolin-2-ylmethyl)pyrrolo[3,2-d]pyrimidin-4-one
CID 70315566
methyl 6-(3-aminopiperidin-1-yl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]-5-(3-methylbut-2-enyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carboxylate
CID 68963423
7-amino-6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-difluoroprop-2-enyl)-3-[2-(3-methoxyphenyl)-2-oxoethyl]pyrrolo[3,2-d]pyrimidin-4-one
CID 70993836
6-[(3S)-3-aminopiperidin-1-yl]-5-(3-methylbut-2-enyl)-3-[(4-methylquinazolin-2-yl)methyl]-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 57400488
6-[(3S)-3-aminopiperidin-1-yl]-5-benzyl-4-oxo-3-[(E)-3-phenylprop-2-enyl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile;hydrochloride
CID 57499681
3-[(3R)-3-aminopiperidin-1-yl]-1-methylpyrazin-2-one
CID 94896992
6-(3-aminopiperidin-1-yl)-5-benzyl-3-(cyclopropylmethyl)-4-oxopyrrolo[3,2-d]pyrimidine-7-carbonitrile
CID 68965510
2-[(3S)-3-aminopiperidin-1-yl]-3-benzyl-5,6-dimethylimidazo[4,5-d]pyridazine-4,7-dione;dihydrochloride
CID 11339674

Frequently Asked Questions

What is the IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-dichloroprop-2-enyl)-3-methyl-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one?
The IUPAC name of 6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-dichloroprop-2-enyl)-3-methyl-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one (CID 143491685) is 6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-dichloroprop-2-enyl)-3-methyl-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one.
What is the SMILES notation for 6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-dichloroprop-2-enyl)-3-methyl-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one?
The canonical SMILES for 6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-dichloroprop-2-enyl)-3-methyl-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one is CNc1c(N2CCC[C@H](N)C2)n(CC=C(Cl)Cl)c2c(=O)n(C)cnc12.
What is the InChIKey of 6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-dichloroprop-2-enyl)-3-methyl-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one?
The InChIKey is HDLJHCRUWKTWDP-JTQLQIEISA-N. The full InChI is InChI=1S/C16H22Cl2N6O/c1-20-13-12-14(16(25)22(2)9-21-12)24(7-5-11(17)18)15(13)23-6-3-4-10(19)8-23/h5,9-10,20H,3-4,6-8,19H2,1-2H3/t10-/m0/s1.
What are the key properties of 6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-dichloroprop-2-enyl)-3-methyl-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one?
6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-dichloroprop-2-enyl)-3-methyl-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one has a molecular weight of 385.30 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3S)-3-aminopiperidin-1-yl]-5-(3,3-dichloroprop-2-enyl)-3-methyl-7-(methylamino)pyrrolo[3,2-d]pyrimidin-4-one is sourced from PubChem (CID 143491685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).